6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline

C28H29FN2 — CID 138700344

IUPAC6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline
SMILESCCc1nc2ccc(C(C)c3ccc(C)nc3C)cc2c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H29FN2/c1-6-27-25(15-21-8-11-23(29)12-9-21)19(4)26-16-22(10-14-28(26)31-27)18(3)24-13-7-17(2)30-20(24)5/h7-14,16,18H,6,15H2,1-5H3
InChIKeyQHKVWIKQGCAYKA-UHFFFAOYSA-N
MW412.55 g/mol
LogP7.00
Rot. Bonds5

About 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline

6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline (PubChem CID 138700344) has the molecular formula C28H29FN2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline.

Molecular Properties

Compound Name6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline
PubChem CID138700344
Molecular FormulaC28H29FN2
Molecular Weight412.55 g/mol
Exact Mass412.23
IUPAC Name6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline
SMILESCCc1nc2ccc(C(C)c3ccc(C)nc3C)cc2c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H29FN2/c1-6-27-25(15-21-8-11-23(29)12-9-21)19(4)26-16-22(10-14-28(26)31-27)18(3)24-13-7-17(2)30-20(24)5/h7-14,16,18H,6,15H2,1-5H3
InChIKeyQHKVWIKQGCAYKA-UHFFFAOYSA-N
XLogP7.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline?
The IUPAC name of 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline (CID 138700344) is 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline.
What is the SMILES notation for 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline?
The canonical SMILES for 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline is CCc1nc2ccc(C(C)c3ccc(C)nc3C)cc2c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline?
The InChIKey is QHKVWIKQGCAYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2/c1-6-27-25(15-21-8-11-23(29)12-9-21)19(4)26-16-22(10-14-28(26)31-27)18(3)24-13-7-17(2)30-20(24)5/h7-14,16,18H,6,15H2,1-5H3.
What are the key properties of 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline?
6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline has a molecular weight of 412.55 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline is sourced from PubChem (CID 138700344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).